[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide

C19H18N5O2S2- — CID 2426028

IUPAC[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1
InChIInChI=1S/C19H19N5O2S2/c1-13-4-9-17(14(2)12-13)23-19(27)22-15-5-7-16(8-6-15)28(25,26)24-18-20-10-3-11-21-18/h3-12H,1-2H3,(H3,20,21,22,23,24,27)/p-1
InChIKeyOEZJYMRIZZLNDB-UHFFFAOYSA-M
MW412.52 g/mol
LogP4.30
Rot. Bonds5

About [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide

[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide (PubChem CID 2426028) has the molecular formula C19H18N5O2S2- and a molecular weight of 412.52 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide
PubChem CID2426028
Molecular FormulaC19H18N5O2S2-
Molecular Weight412.52 g/mol
Exact Mass412.09
IUPAC Name[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1
InChIInChI=1S/C19H19N5O2S2/c1-13-4-9-17(14(2)12-13)23-19(27)22-15-5-7-16(8-6-15)28(25,26)24-18-20-10-3-11-21-18/h3-12H,1-2H3,(H3,20,21,22,23,24,27)/p-1
InChIKeyOEZJYMRIZZLNDB-UHFFFAOYSA-M
XLogP4.30
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 2211802
1-(2,4-dimethylphenyl)-3-[2-[(4-iodophenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 25036024
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
1-(2-methoxy-5-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680097
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
1-(2,4-dimethylphenyl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]urea
CID 134105660
1-(2,4-dimethylphenyl)-3-(quinolin-6-ylmethylideneamino)thiourea
CID 2424034
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
CID 19679998
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678818

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The IUPAC name of [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide (CID 2426028) is [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The canonical SMILES for [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The InChIKey is OEZJYMRIZZLNDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N5O2S2/c1-13-4-9-17(14(2)12-13)23-19(27)22-15-5-7-16(8-6-15)28(25,26)24-18-20-10-3-11-21-18/h3-12H,1-2H3,(H3,20,21,22,23,24,27)/p-1.
What are the key properties of [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide has a molecular weight of 412.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide is sourced from PubChem (CID 2426028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).